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ENAMINE-ZINC03419924

MMsINC code: MMs01431308

Type: Ionized
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C24H26N2O2/c1-26(2)23(20-12-7-4-8-13-20)17-25-24(27)21-14-9-15-22(16-21)28-18-19-10-5-3-6-11-19/h3-16,23H,17-18H2,1-2H3,(H,25,27)/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2191 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -4.99069	SlogP: 3.2431	Reactive groups: 0

Topological Properties
Globularity: 0.0584906	Sterimol/B1: 2.55168	Sterimol/B2: 3.81704	Sterimol/B3: 5.92986
Sterimol/B4: 6.37594	Sterimol/L: 21.4064

Surface and Volume Properties
Accessible surface: 702.904	Positive charged surface: 455.621	Negative charged surface: 247.283	Volume: 395.875
Hydrophobic surface: 615.758	Hydrophilic surface: 87.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01431307
ENAMINE-ZINC03419924